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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /p_Isopropyltoluene Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.498850662; Eh | |||
 | 18-Feb-2021 | /p_Isopropyltoluene TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.484489666; Eh | |||
 | 27-Jul-2021 | Ta16O49_7H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.43534686; Eh | |||
| 27-Jul-2021 | Ta16O49_8H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.44503041; Eh | |||
| 27-Jul-2021 | Ta05O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.57729082; Eh | |||
| 27-Jul-2021 | Ta5O16_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.52447456; Eh | |||
| 27-Jul-2021 | Ta4O13_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.18211744; Eh | |||
| 27-Jul-2021 | Ta4O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.13509241; Eh | |||
| 27-Jul-2021 | Ta3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.69913794; Eh | |||
 | 18-Feb-2021 | /p_Isopropyltoluene Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.132697334; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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